5-O-METHYLLATIFOLIN


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NKFNPUQSPATHPN-GFCCVEGCSA-N
Smiles	COc1cc(OC)c(cc1OC)[C@H](C=C)c2ccccc2O
InChI	InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20O4
Molecular Weight	300.35
AlogP	3.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.92
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Ratio of antifeedant activity for compound to antifeedant activity for latifolin against Reticulitermes speratus at 3% measured after 14 days	Reticulitermes speratus	3.25
Ratio of antitermite activity for compound to antitermite activity for latifolin against Reticulitermes speratus at 3% measured after 14 days	Reticulitermes speratus	1.13
Antitermite activity against Reticulitermes speratus in compound pretreated paper disks assessed as mortality at 3% measured after 14 days	Reticulitermes speratus	30.0 %
Antifeedant activity against Reticulitermes speratus in compound pretreated paper disks assessed as mass loss of the paper disk at 3% measured after 14 days (Rvb = 7.67 mg)	Reticulitermes speratus	1.29 mg
Antifungal activity against Trametes versicolor NBRC 30340 assessed as diameter of mycelial growth at 5 ug/cm'2 at 25.5 degC after 5 days	Trametes versicolor	62.3 mm
Antifungal activity against Fomitopsis palustris NBRC 30339 assessed as diameter of mycelial growth at 5 ug/cm'2 at 25.5 degC after 14 days	Fomitopsis palustris	52.3 mm
Antifungal activity against Rhizopus oryzae NBRC 31005 assessed as mycelial growth inhibition at 5 ug/cm'2 at 25.5 degC after 36 hr	Rhizopus oryzae	None
Antifungal activity against Cladosporium cladosporioides NBRC 6348 assessed as diameter of mycelial growth at 5 ug/cm'2 at 25.5 degC after 20 days	Cladosporium cladosporioides	29.2 mm
Antifungal activity against Trametes versicolor NBRC 30340 assessed as mycelial growth inhibition at 5 ug/cm'2 at 25.5 degC after 5 days	Trametes versicolor	13.2 %
Antifungal activity against Fomitopsis palustris NBRC 30339 assessed as mycelial growth inhibition at 5 ug/cm2 at 25.5 degC after 14 days	Fomitopsis palustris	-0.5 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2397759
PubChem	340212

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).